CID 14639230

127958-08-1

Structural Information

Molecular Formula

C₉H₁₂N₂O₂

SMILES

CC1=NC=C(C(=N1)C(C)C)C(=O)O

InChI

InChI=1S/C9H12N2O2/c1-5(2)8-7(9(12)13)4-10-6(3)11-8/h4-5H,1-3H3,(H,12,13)

InChIKey

RZGODGDGIONWIW-UHFFFAOYSA-N

Compound name

2-methyl-4-propan-2-ylpyrimidine-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 180.08987 Da
Monoisotopic Mass: 1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	181.09715	137.9
[M+Na]+	203.07909	146.6
[M-H]-	179.08259	138.1
[M+NH4]+	198.12369	155.0
[M+K]+	219.05303	144.9
[M+H-H2O]+	163.08713	131.2
[M+HCOO]-	225.08807	157.1
[M+CH3COO]-	239.10372	181.3
[M+Na-2H]-	201.06454	142.0
[M]+	180.08932	138.7
[M]-	180.09042	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe